GENERAL INFO

Title: 000035658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 1 N 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -817.884509386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8004 0.0000 -0.1520 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7150 -54.9928 -58.1682 -0.0003 0.2794 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -817.884509646 Eh
Zero-point correction 0.106653 Eh
Thermal correction to Energy 0.114965 Eh
Thermal correction to Enthalpy 0.115909 Eh
Thermal correction to Gibbs Free Energy 0.071573 Eh
Sum of electronic and zero-point Energies -817.777857 Eh
Sum of electronic and thermal Energies -817.769545 Eh
Sum of electronic and thermal Enthalpies -817.768601 Eh
Sum of electronic and thermal Free Energies -817.812936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7996 0.0031 0.1670 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8544 -54.9928 -58.1633 -0.0091 0.3167 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License